UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31091676
31091676
9082847
9082847

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Popular Name: 8-methyl-N-(4-pyridylmethyl)quinolin-5-amine 8-methyl-N-(4-pyridylmethyl)quin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 7.01 -31.93 2 3 1 39 250.325 3 ↓
Mid Mid (pH 6-8) 2.57 6.66 -8.59 1 3 0 38 249.317 3 ↓
Lo Low (pH 4.5-6) 2.57 7.47 -77.53 3 3 2 40 251.333 3 ↓

Analogs

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Popular Name: 8-methyl-N-[(1S)-1-(4-pyridyl)ethyl]quinolin-5-amine 8-methyl-N-[(1S)-1-(4-pyridyl)et…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 7.39 -8.96 1 3 0 38 263.344 3 ↓
Mid Mid (pH 6-8) 3.12 7.74 -32.78 2 3 1 39 264.352 3 ↓
Lo Low (pH 4.5-6) 3.12 8.19 -78.36 3 3 2 40 265.36 3 ↓

Analogs

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Popular Name: 8-methyl-N-[(1R)-1-(4-pyridyl)ethyl]quinolin-5-amine 8-methyl-N-[(1R)-1-(4-pyridyl)et…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 7.39 -8.96 1 3 0 38 263.344 3 ↓
Mid Mid (pH 6-8) 3.12 7.74 -32.77 2 3 1 39 264.352 3 ↓
Lo Low (pH 4.5-6) 3.12 8.2 -78.39 3 3 2 40 265.36 3 ↓

Analogs

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Popular Name: 8-chloro-N-(4-pyridylmethyl)quinolin-5-amine 8-chloro-N-(4-pyridylmethyl)quin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 6.44 -10.1 1 3 0 38 269.735 3 ↓
Lo Low (pH 4.5-6) 2.79 6.89 -45.86 2 3 1 39 270.743 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-[(1S)-1-(4-pyridyl)ethyl]quinolin-5-amine 8-chloro-N-[(1S)-1-(4-pyridyl)et…

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 7.16 -10.41 1 3 0 38 283.762 3 ↓
Lo Low (pH 4.5-6) 3.35 7.62 -46.3 2 3 1 39 284.77 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-[(1R)-1-(4-pyridyl)ethyl]quinolin-5-amine 8-chloro-N-[(1R)-1-(4-pyridyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 7.16 -10.4 1 3 0 38 283.762 3 ↓
Lo Low (pH 4.5-6) 3.35 7.62 -46.2 2 3 1 39 284.77 3 ↓

Parameters Provided:

ring.id = 147682
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 147682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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